cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

C21H34N3O3S+ — CID 7509633

IUPACcyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-17(22-18-9-5-3-2-4-6-10-18)21(25)23-19-11-13-20(14-12-19)28(26,27)24-15-7-8-16-24/h11-14,17-18,22H,2-10,15-16H2,1H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyLNBAXGFMYHPTQO-QGZVFWFLSA-O
MW408.59 g/mol
LogP2.47
Rot. Bonds6

About cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium

cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (PubChem CID 7509633) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.

Molecular Properties

Compound Namecyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
PubChem CID7509633
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Namecyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-17(22-18-9-5-3-2-4-6-10-18)21(25)23-19-11-13-20(14-12-19)28(26,27)24-15-7-8-16-24/h11-14,17-18,22H,2-10,15-16H2,1H3,(H,23,25)/p+1/t17-/m1/s1
InChIKeyLNBAXGFMYHPTQO-QGZVFWFLSA-O
XLogP2.47
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
cyclopentyl-[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl]azanium
CID 6971323
(2R)-2-piperazin-1-yl-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 172616564
N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-1-carboxamide
CID 6460433
2-cyclopentyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 7926292
N-(4-piperidin-1-ylsulfonylphenyl)-4-(propan-2-ylsulfonylamino)piperidine-1-carboxamide
CID 20628894
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 3340600
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246

Frequently Asked Questions

What is the IUPAC name of cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The IUPAC name of cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium (CID 7509633) is cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium.
What is the SMILES notation for cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The canonical SMILES for cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is C[C@@H]([NH2+]C1CCCCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
The InChIKey is LNBAXGFMYHPTQO-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-17(22-18-9-5-3-2-4-6-10-18)21(25)23-19-11-13-20(14-12-19)28(26,27)24-15-7-8-16-24/h11-14,17-18,22H,2-10,15-16H2,1H3,(H,23,25)/p+1/t17-/m1/s1.
What are the key properties of cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium?
cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium has a molecular weight of 408.59 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctyl-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium is sourced from PubChem (CID 7509633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).